cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

C44H44N8O7S — CID 25134001

IUPACcyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
SMILESO=C(N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NNC(=O)c2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4ccsc34)CN2C1=O)OC1CCC1
InChIInChI=1S/C44H44N8O7S/c53-38(28-18-17-26-10-5-6-11-27(26)22-28)50-51-42(56)44-24-29(44)12-3-1-2-4-16-34(47-43(57)59-30-13-9-14-30)41(55)52-25-31(23-35(52)39(54)49-44)58-40-36-32(19-21-60-36)46-37(48-40)33-15-7-8-20-45-33/h3,5-8,10-12,15,17-22,29-31,34-35H,1-2,4,9,13-14,16,23-25H2,(H,47,57)(H,49,54)(H,50,53)(H,51,56)/b12-3-/t29-,31-,34+,35+,44-/m1/s1
InChIKeyOIDFYQLJDBVUKY-BSYHSSCLSA-N
MW828.95 g/mol
LogP5.37
Rot. Bonds7

About cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate

cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (PubChem CID 25134001) has the molecular formula C44H44N8O7S and a molecular weight of 828.95 g/mol. Its IUPAC name is cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
PubChem CID25134001
Molecular FormulaC44H44N8O7S
Molecular Weight828.95 g/mol
Exact Mass828.31
IUPAC Namecyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
SMILESO=C(N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NNC(=O)c2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4ccsc34)CN2C1=O)OC1CCC1
InChIInChI=1S/C44H44N8O7S/c53-38(28-18-17-26-10-5-6-11-27(26)22-28)50-51-42(56)44-24-29(44)12-3-1-2-4-16-34(47-43(57)59-30-13-9-14-30)41(55)52-25-31(23-35(52)39(54)49-44)58-40-36-32(19-21-60-36)46-37(48-40)33-15-7-8-20-45-33/h3,5-8,10-12,15,17-22,29-31,34-35H,1-2,4,9,13-14,16,23-25H2,(H,47,57)(H,49,54)(H,50,53)(H,51,56)/b12-3-/t29-,31-,34+,35+,44-/m1/s1
InChIKeyOIDFYQLJDBVUKY-BSYHSSCLSA-N
XLogP5.37
TPSA193.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate with MolForge

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Related Compounds

(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994099
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477277
(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477399
(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91175454
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70326811
methyl (1S,4R,6R,7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58994111
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(5-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71155924
(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(5-methyl-1,2-oxazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69477481
methyl (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(5-methyl-1,2-oxazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71155968
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-(1-methylimidazol-2-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58994130
CID 89318194
CID 89318194
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69476719

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The IUPAC name of cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate (CID 25134001) is cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The canonical SMILES for cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is O=C(N[C@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NNC(=O)c2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccn4)nc4ccsc34)CN2C1=O)OC1CCC1.
What is the InChIKey of cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
The InChIKey is OIDFYQLJDBVUKY-BSYHSSCLSA-N. The full InChI is InChI=1S/C44H44N8O7S/c53-38(28-18-17-26-10-5-6-11-27(26)22-28)50-51-42(56)44-24-29(44)12-3-1-2-4-16-34(47-43(57)59-30-13-9-14-30)41(55)52-25-31(23-35(52)39(54)49-44)58-40-36-32(19-21-60-36)46-37(48-40)33-15-7-8-20-45-33/h3,5-8,10-12,15,17-22,29-31,34-35H,1-2,4,9,13-14,16,23-25H2,(H,47,57)(H,49,54)(H,50,53)(H,51,56)/b12-3-/t29-,31-,34+,35+,44-/m1/s1.
What are the key properties of cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate?
cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate has a molecular weight of 828.95 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[(1S,4R,6S,7Z,13S,17R)-4-[(naphthalene-2-carbonylamino)carbamoyl]-2,14-dioxo-17-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)oxy-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate is sourced from PubChem (CID 25134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).